4,9-Anhydrotetrodotoxin
TL;DR: 4,9-Anhydrotetrodotoxin (CAS 13072-89-4) is a chemical compound with molecular formula C11H15N3O7 and molecular weight 301.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2S,3S,4S,5R,11S,12S)-7-amino-2-(hydroxymethyl)-10,13,15-trioxa-6,8-diazapentacyclo[7.4.1.13,12.05,11.05,14]pentadec-7-ene-2,4,12-triol
Also Known As: Anhydrotetrodotoxin, 4,9-Anhydrotetrodotoxin, 4,9-anhydro-TTX, Anhydroepitetrodotoxin, Anhydro-epitetrodotoxin
| Molecular Formula | C11H15N3O7 |
|---|---|
| Molecular Weight | 301.09 g/mol |
| LogP | -4.9 |
| Topological Polar Surface Area | 159.0 Ų |
| Hydrogen Bond Donors | 6 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 1 |
| Exact Mass | 301.091 |
| Heavy Atoms | 21 |
| Complexity | 574.0 |
Chemical Identifiers
| CAS Number | 13072-89-4 |
|---|---|
| SMILES | C([C@]1([C@@H]2[C@H]([C@@]34[C@H]5[C@@](O2)(OC1C3C(O5)N=C(N4)N)O)O)O)O |
| InChIKey | STNXQECXKDMLJK-NLWUVLGBSA-N |
Product Overview
4,9-Anhydrotetrodotoxin (CAS 13072-89-4), with molecular formula C11H15N3O7 and molecular weight 301.09 g/mol. IUPAC: (2S,3S,4S,5R,11S,12S)-7-amino-2-(hydroxymethyl)-10,13,15-trioxa-6,8-diazapentacyclo[7.4.1.13,12.05,11.05,14]pentadec-7-ene-2,4,12-triol.
Chemical Property Profile of 4,9-Anhydrotetrodotoxin
Property Insights of 4,9-Anhydrotetrodotoxin
The XLogP value of -4.9 indicates that 4,9-Anhydrotetrodotoxin is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 159.0 Ų indicates high polarity, suggesting 4,9-Anhydrotetrodotoxin may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 4,9-Anhydrotetrodotoxin has 6 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 4,9-Anhydrotetrodotoxin?
The CAS number of 4,9-Anhydrotetrodotoxin is 13072-89-4.
What is the molecular formula of 4,9-Anhydrotetrodotoxin?
The molecular formula of 4,9-Anhydrotetrodotoxin is C11H15N3O7.
What is the molecular weight of 4,9-Anhydrotetrodotoxin?
The molecular weight of 4,9-Anhydrotetrodotoxin is 301.09 g/mol.
Where can I buy 4,9-Anhydrotetrodotoxin?
You can request a quote for 4,9-Anhydrotetrodotoxin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4,9-Anhydrotetrodotoxin?
Yes, KEHONG BIO provides custom synthesis services for 4,9-Anhydrotetrodotoxin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.